[3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

C25H23N3O7 — CID 4639823

IUPAC[3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3ccccc3OC)c2)c(OC)c1
InChIInChI=1S/C25H23N3O7/c1-32-17-11-12-20(22(14-17)34-3)27-23(29)24(30)28-26-15-16-7-6-8-18(13-16)35-25(31)19-9-4-5-10-21(19)33-2/h4-15H,1-3H3,(H,27,29)(H,28,30)
InChIKeyKYVGIZZFDZIXOT-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.02
Rot. Bonds8

About [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate

[3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (PubChem CID 4639823) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
PubChem CID4639823
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name[3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3ccccc3OC)c2)c(OC)c1
InChIInChI=1S/C25H23N3O7/c1-32-17-11-12-20(22(14-17)34-3)27-23(29)24(30)28-26-15-16-7-6-8-18(13-16)35-25(31)19-9-4-5-10-21(19)33-2/h4-15H,1-3H3,(H,27,29)(H,28,30)
InChIKeyKYVGIZZFDZIXOT-UHFFFAOYSA-N
XLogP3.02
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 19661053
[3-[(E)-[[2-(5-chloro-2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 19661790
N-(2,4-dimethoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 4133149
N-(2,4-dimethoxyphenyl)-N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 4559899
N-(2,4-dimethoxyphenyl)-N'-[(4-methylphenyl)methylideneamino]oxamide
CID 4118036
N-(2,4-dimethoxyphenyl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 6017944
[4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3615817
N-(2-fluorophenyl)-N'-[(Z)-(3-methoxyphenyl)methylideneamino]oxamide
CID 6174024
[3-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061435
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[3-[[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3456548
[3-[[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5223092

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate (CID 4639823) is [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is COc1ccc(NC(=O)C(=O)NN=Cc2cccc(OC(=O)c3ccccc3OC)c2)c(OC)c1.
What is the InChIKey of [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
The InChIKey is KYVGIZZFDZIXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-32-17-11-12-20(22(14-17)34-3)27-23(29)24(30)28-26-15-16-7-6-8-18(13-16)35-25(31)19-9-4-5-10-21(19)33-2/h4-15H,1-3H3,(H,27,29)(H,28,30).
What are the key properties of [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate?
[3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate has a molecular weight of 477.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(2,4-dimethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 4639823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).